GENERAL INFO

Title: 000283249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1162.91284795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2710 0.7935 0.8173 4.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7224 -148.0060 -150.9832 -6.8568 -15.5512 -1.1519

JOB |

Energies

Energy Value Units
SCF Done: -1162.91287037 Eh
Zero-point correction 0.358404 Eh
Thermal correction to Energy 0.381659 Eh
Thermal correction to Enthalpy 0.382603 Eh
Thermal correction to Gibbs Free Energy 0.301759 Eh
Sum of electronic and zero-point Energies -1162.554467 Eh
Sum of electronic and thermal Energies -1162.531211 Eh
Sum of electronic and thermal Enthalpies -1162.530267 Eh
Sum of electronic and thermal Free Energies -1162.611112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2203 -0.3815 1.2578 4.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6194 -143.0805 -154.0977 -8.1372 -13.1078 1.4801

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